From 69b9c494e786c48464849c42b8296e64f25bfbd5 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Mon, 8 Jun 2026 14:44:22 +0100 Subject: [PATCH 01/35] Initial JOSS paper draft --- .github/workflows/draft_joss.yml | 26 ++++++++ joss/paper.bib | 102 +++++++++++++++++++++++++++++ joss/paper.md | 107 +++++++++++++++++++++++++++++++ 3 files changed, 235 insertions(+) create mode 100644 .github/workflows/draft_joss.yml create mode 100644 joss/paper.bib create mode 100644 joss/paper.md diff --git a/.github/workflows/draft_joss.yml b/.github/workflows/draft_joss.yml new file mode 100644 index 0000000..9bc0236 --- /dev/null +++ b/.github/workflows/draft_joss.yml @@ -0,0 +1,26 @@ +name: Draft JOSS +on: + push: + branches: [joss] + +jobs: + paper: + runs-on: ubuntu-latest + name: Paper Draft + steps: + - name: Checkout + uses: actions/checkout@v4 + - name: Build draft PDF + uses: openjournals/openjournals-draft-action@master + with: + journal: joss + # This should be the path to the paper within your repo. + paper-path: joss/paper.md + - name: Upload + uses: actions/upload-artifact@v4 + with: + name: paper + # This is the output path where Pandoc will write the compiled + # PDF. Note, this should be the same directory as the input + # paper.md + path: joss/paper.pdf \ No newline at end of file diff --git a/joss/paper.bib b/joss/paper.bib new file mode 100644 index 0000000..593a53e --- /dev/null +++ b/joss/paper.bib @@ -0,0 +1,102 @@ +@article{arber:2015, + title = {Contemporary particle-in-cell approach to laser-plasma modelling}, + volume = {57}, + issn = {1361-6587}, + url = {http://dx.doi.org/10.1088/0741-3335/57/11/113001}, + doi = {10.1088/0741-3335/57/11/113001}, + number = {11}, + journal = {Plasma Physics and Controlled Fusion}, + publisher = {IOP Publishing}, + author = {Arber, T D and Bennett, K and Brady, C S and Lawrence-Douglas, A and Ramsay, M G and Sircombe, N J and Gillies, P and Evans, R G and Schmitz, H and Bell, A R and Ridgers, C P}, + year = {2015}, + month = Sept, + pages = {113001} +} +@article{hoyer:2017, + title = {xarray: {N-D} labeled arrays and datasets in {Python}}, + author = {Hoyer, S. and J. Hamman}, + journal = {Journal of Open Research Software}, + volume = {5}, + number = {1}, + year = {2017}, + publisher = {Ubiquity Press}, + doi = {10.5334/jors.148}, + url = {https://doi.org/10.5334/jors.148} +} +@article{granger:2021, + author = {Granger, Brian E. and Pérez, Fernando}, + journal = {Computing in Science & Engineering}, + title = {Jupyter: Thinking and Storytelling With Code and Data}, + year = {2021}, + volume = {23}, + number = {2}, + pages = {7--14}, + keywords = {Open source software;Scientific computing;Machine learning;Data science;Open source software;Meteorology}, + doi = {10.1109/MCSE.2021.3059263} +} +@article{hunter:2007, + author = {Hunter, J. D.}, + title = {Matplotlib: A 2D graphics environment}, + journal = {Computing in Science \& Engineering}, + volume = {9}, + number = {3}, + pages = {90--95}, + publisher = {IEEE COMPUTER SOC}, + doi = {10.1109/MCSE.2007.55}, + year = 2007 +} +@article{behnel:2010, + author = {Behnel, S. and Bradshaw, R. and Citro, C. and Dalcin, L. and Seljebotn, D.S. and Smith, K.}, + journal = {Computing in Science Engineering}, + title = {Cython: The Best of Both Worlds}, + year = {2011}, + month = march-april, + volume = {13}, + number = {2}, + pages = {31 -39}, + keywords = {Cython language;Fortran code;Python language extension;numerical loops;programming language;C language;numerical analysis;}, + doi = {10.1109/MCSE.2010.118}, + issn = {1521-9615} +} +@article{harris:2020, + title = {Array programming with {NumPy}}, + author = {Charles R. Harris and K. Jarrod Millman and St{\'{e}}fan J. + van der Walt and Ralf Gommers and Pauli Virtanen and David + Cournapeau and Eric Wieser and Julian Taylor and Sebastian + Berg and Nathaniel J. Smith and Robert Kern and Matti Picus + and Stephan Hoyer and Marten H. van Kerkwijk and Matthew + Brett and Allan Haldane and Jaime Fern{\'{a}}ndez del + R{\'{i}}o and Mark Wiebe and Pearu Peterson and Pierre + G{\'{e}}rard-Marchant and Kevin Sheppard and Tyler Reddy and + Warren Weckesser and Hameer Abbasi and Christoph Gohlke and + Travis E. Oliphant}, + year = {2020}, + month = sep, + journal = {Nature}, + volume = {585}, + number = {7825}, + pages = {357--362}, + doi = {10.1038/s41586-020-2649-2}, + publisher = {Springer Science and Business Media {LLC}}, + url = {https://doi.org/10.1038/s41586-020-2649-2} +} +@inproceedings{mckinney:2010, + author = { {W}es {M}c{K}inney }, + title = { {D}ata {S}tructures for {S}tatistical {C}omputing in {P}ython }, + booktitle = { {P}roceedings of the 9th {P}ython in {S}cience {C}onference }, + pages = { 56 - 61 }, + year = { 2010 }, + editor = { {S}t\'efan van der {W}alt and {J}arrod {M}illman }, + doi = { 10.25080/Majora-92bf1922-00a } +} +@misc{rew:1989, + doi = {10.5065/D6H70CW6}, + url = {http://www.unidata.ucar.edu/software/netcdf/}, + author = {Rew, Russ and Davis, Glenn and Emmerson, Steve and Cormack, Cathy and Caron, John and Pincus, Robert and Hartnett, Ed and Heimbigner, Dennis and Appel, Lynton and Fisher, Ward}, + keywords = {Software, Free computer software, Open source software, Systems software, Application program interfaces, Metadata}, + language = {en}, + title = {Unidata NetCDF}, + publisher = {NSF Unidata}, + year = {1989}, + copyright = {UCAR/Unidata Open Source Software License} +} \ No newline at end of file diff --git a/joss/paper.md b/joss/paper.md new file mode 100644 index 0000000..fcb1c01 --- /dev/null +++ b/joss/paper.md @@ -0,0 +1,107 @@ +--- +title: 'sdf-xarray: Interactive data reading for particle-in-cell simulations' +tags: + - Python + - xarray + - EPOCH + - PIC + - interactivity + - data +authors: + - name: Joel Luca Adams + orcid: 0009-0005-4889-5231 + equal-contrib: true + corresponding: true + affiliation: 1 + - name: Peter Hill + orcid: 0000-0003-3092-1858 + equal-contrib: true + affiliation: 1 + - name: Shaun Doherty + orcid: 0009-0005-0693-030X + affiliation: 1 + - name: Sviatoslav Shekhanov + orcid: 0000-0002-2125-8962 + affiliation: 1 + - name: Chris Herdman + orcid: 0000-0002-5159-0130 + affiliation: 1 + - name: Lawrence Dior + orcid: 0000-0003-4138-4576 + affiliation: 1 +affiliations: + - name: University of York, United Kingdom + index: 1 + ror: 04m01e293 +date: 3 June 2026 +bibliography: paper.bib +--- + +# Summary + +sdf-xarray is a Python package that reads output files from the particle-in-cell code EPOCH into structured N-D labelled datasets provided by Xarray. Once loaded, these datasets can be interactively explored, animations can be generated, and variables can be converted between units. + +# Statement of need + +EPOCH [@arber:2015], developed at the University of Warwick, is a Fortran-based Particle-In-Cell (PIC) code widely used in laser-plasma physics, primarily within the United Kingdom. The code was first developed in early 2008, prior to the standardisation of many modern output file formats and as a result EPOCH uses the University of Warwicks' custom Self-Describing Format (SDF) binary files. + +Creating a new output module for the code to use a modern format such as netCDF [@rew:1989] is cumbersome as the code supports running simulations in 1D, 2D, 3D, or using a hybrid approximation or cylindrical geometry. All of these implementations are separate code repositories that contain diverging commit history making a unified module for all of them difficult. + +# State of field + +Several SDF wrappers have been created over the years including, but not limited to VisIt, Matlab, OpenPMD and a custom Python package called [`sdf_helper`](https://epochpic.github.io/documentation/visualising_output.html). While many of these visualisation software libraries are still very popular today they all come with downsides such as closed-source, paid licenses and age. + +The majority of current physicists are primarily familiar with Python and Matplotlib [@hunter:2007] for performing analysis of simulations. While `sdf_helper` might seem like an enticing choice it only has basic plotting routines, hasn't been actively maintained for several years and has no way to concatenate SDF files over time. Past versions of this package required installation via a Makefile located within the SDF-C library that wasn't compatible with many modern Python workflows, however it has recently been made avaialable on PyPI. By using Xarray [@hoyer:2017] to load SDF files we can take advantage of several features: + +- Lazy loading which only loads in pointers to the data instead of the entire dataset, alleviating the RAM requirements for large SDF files. +- Built-in plotting functionality with Matplotlib. +- Conversion of datasets to NumPy [@harris:2020] or Pandas [@mckinney:2010]. +- Opening multi-file datasets. + +Another feature of sdf-xarray is that it has a vast, interactive series of [documentation](https://sdf-xarray.readthedocs.io/en/stable) pages built to be accessible for Physicists whereas `sdf_helper` only contains a basic single [documentation](https://epochpic.github.io/documentation/visualising_output/python_sdf_helper.html) page. + +# Software design + +sdf-xarray can be separated into two key sections; loading and animating. + +## Loading SDF files + +The loading of an SDF file can be split into 3 steps: + +1. The [`SDF-C`](https://github.com/epochpic/SDF_C) C-library reads the raw binary file. +1. Cython [@behnel:2010] then decodes the `header`, `run_info` and assigns the data into Python `dataclasses`. +1. These `dataclasses` are subsequently converted into a [custom backend](https://docs.xarray.dev/en/latest/internals/how-to-add-new-backend.html) suitable for use with the Xarray library. + - Some of the SDF file's grids and variables are not loaded due to them being problematic and not used in practice. + - Grid and variable names contain slashes between each section and sometimes spaces; These are replaced with underscores to match the Pythonic snake_case. e.g. `"Derived/Number Density/Electron"` -> `"Derived_Number_Density_Electron"`. + - By default particle data is not loaded due to it needing to load $> 10^15$ particles per species leading to much higher RAM requirements. + - The `input.deck` (simulation setup file) is appended to the global attributes. + +Loading multiple files at once adds a time dimension and coordinate to the dataset using the `time` attribute from each SDF file and appends each SDF files data to it. At this stage we also check that the SDF files have the same `jobid` in case the user attempts to combine SDF files from two independent simulations. + +One of the shortcomings of using Xarray is that it requires that all the data is stored on fixed grids. EPOCH outputs SDF files that can contain data that uses a global grid (i.e. number density) and data that produces a different grid every time an SDF file is output (i.e. particles, probes). The reason for this is that that particle order in EPOCH is not conserved. Even if you assign a particle-ID grid for particle data, particle `1` in `0000.sdf` may not be the same as particle `1` in `0001.sdf`. + +## Animations + +# Research impact statement + +This library was originally developed for the machine learning pipeline toolkit [BEAM](https://github.com/epochpic/sdf-xarray#broad-epoch-analysis-modules-beam). The initial release of this package was developed by Peter Hill and has since been maintained and worked upon by Joel Adams. Since it's inception in 2024 several other EPOCH users at the York Plasma Institute have also used the library and consequently developed new features, or been the inspiration for the animation functions, unit conversion, and `input.deck` loading into a Python dictionary. + +This library has impacted the majority of EPOCH users at the University of York, and is used as teaching materials for a course on PIC code usage to undergraduate students. The library was also used in the EPOCH 2025 and 2026 workshops as the primary interfacing tool and has since seen usage across several other research institutions including Strathclyde University and Queens University Belfast. It has also seen usage in private companies such as First Light Fusion and several government entities. + +# Benchmark + +Discuss CPython parser from `SDF-C` to Xarray backend? + +sdf_helper vs sdf-xarray time to open file in seconds and RAM usage + +# AI usage disclosure + +Some of the code and documentation in this library was partially developed with assistance from the GPT models by Google's Gemini, Anthropic's Claude and OpenAI's ChatGPT. The majority of the codebase was developed by humans and all generated code was verified by several developers prior to release. + +# Acknowledgements + +This projects initial development was funded by the PlasmaFAIR project, EPSRC Grant EP/V051822/1 + +We acknowledge the University of Warwick EPOCH development team for their support of the project and indirect contributions to this project by several anonymous contributors. + +# References From adfc8929694fb76704912f957d562774ff4faa8f Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Mon, 8 Jun 2026 16:35:40 +0100 Subject: [PATCH 02/35] Add animation and rescaling datasets sections to software design --- joss/paper.md | 38 +++++++++++++++++++++++++++++++++++--- 1 file changed, 35 insertions(+), 3 deletions(-) diff --git a/joss/paper.md b/joss/paper.md index fcb1c01..65e55dd 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -51,7 +51,7 @@ Creating a new output module for the code to use a modern format such as netCDF Several SDF wrappers have been created over the years including, but not limited to VisIt, Matlab, OpenPMD and a custom Python package called [`sdf_helper`](https://epochpic.github.io/documentation/visualising_output.html). While many of these visualisation software libraries are still very popular today they all come with downsides such as closed-source, paid licenses and age. -The majority of current physicists are primarily familiar with Python and Matplotlib [@hunter:2007] for performing analysis of simulations. While `sdf_helper` might seem like an enticing choice it only has basic plotting routines, hasn't been actively maintained for several years and has no way to concatenate SDF files over time. Past versions of this package required installation via a Makefile located within the SDF-C library that wasn't compatible with many modern Python workflows, however it has recently been made avaialable on PyPI. By using Xarray [@hoyer:2017] to load SDF files we can take advantage of several features: +The majority of current physicists are primarily familiar with Python and Matplotlib [@hunter:2007] for performing analysis of simulations. While `sdf_helper` might seem like an enticing choice it only has basic plotting routines, hasn't been actively maintained for several years and has no way to concatenate SDF files over time. Past versions of this package required installation via a Makefile located within the [`SDF-C`](https://github.com/epochpic/SDF_C) library that wasn't compatible with many modern Python workflows, however it has recently been made avaialable on PyPI. By using Xarray [@hoyer:2017] to load SDF files we can take advantage of several features: - Lazy loading which only loads in pointers to the data instead of the entire dataset, alleviating the RAM requirements for large SDF files. - Built-in plotting functionality with Matplotlib. @@ -62,13 +62,13 @@ Another feature of sdf-xarray is that it has a vast, interactive series of [docu # Software design -sdf-xarray can be separated into two key sections; loading and animating. +This packages design can be separated into three key sections; loading, animating and rescaling. ## Loading SDF files The loading of an SDF file can be split into 3 steps: -1. The [`SDF-C`](https://github.com/epochpic/SDF_C) C-library reads the raw binary file. +1. The `SDF-C` C-library reads the raw binary file. 1. Cython [@behnel:2010] then decodes the `header`, `run_info` and assigns the data into Python `dataclasses`. 1. These `dataclasses` are subsequently converted into a [custom backend](https://docs.xarray.dev/en/latest/internals/how-to-add-new-backend.html) suitable for use with the Xarray library. - Some of the SDF file's grids and variables are not loaded due to them being problematic and not used in practice. @@ -82,6 +82,38 @@ One of the shortcomings of using Xarray is that it requires that all the data is ## Animations +Building animations of systems evolving over time (or some other coordinate) has always been helpful in providing insight to both the user and for use in presentations. While Matplotlib supports building animations using the `FuncAnimation()` function, it requires a complicated setup in order to work with Xarray. As a result, a custom function that builds on top of Matplotlib's implementation and provides a simple user interface was developed. An example of an animation of a plasmas number density evolving over time is as follows: + +```python +import sdf_xarray as sdfxr + +ds = sdfxr.open_dataset("path/to/dataset") +anim = ds["Derived_Number_Density"].epoch.animate() +anim.show() # Visualisation directly in a Jupyter notebook +anim.save("number_density.mp4", fps=10) # Or save the animation +``` + +When creating animations of 2D simulation data a colorbar is required so to avoid it jumping around between frames, its min and max values are calculated at the start so that the final animation includes a fixed colorbar. + +In some PIC simulations, such as Laser Wakefield Acceleration, the simulations are focused on how lasers propagates through plasmas in small local regions for some physical distance. Simulating 100s of microns of plasma is expensive so users instead create a moving window that follows the laser as it propagates through a plasma. This behaviour is supported in sdf-xarray animations, so if a user loads a dataset where there are `NaN`s in the data it interprets it as a moving window and changes the corresponding axes throughout the animation. + +On top of building single variable animations, users can utilise the `animate_multiple()` function to overlay multiple variables (i.e. 1D animation of electron density vs ion density over time). + +Further examples and explanation of animations can be seen in the [documentation](https://sdf-xarray.readthedocs.io/en/stable/animation.html). + +## Rescaling datasets + +EPOCH expects users to be simulating plasmas with a physical size of $\approx 10^{-6}$ (microns) metres and the simulated time of $\approx 10^{-15}$ (femto) seconds. As a result of this often being the case a function for rescaling the physical and time dimensions was developed. An example of rescaling both of these dimensions is as follows: + +```python +# Convert the time to femtoseconds +ds = ds.epoch.rescale_coords(1e15, "fs", "time") +# Convert the x and y coords to microns +ds = ds.epoch.rescale_coords(1e6, "µm", ["X_Grid_mid"]) +``` + +This is often used in conjunction with the animation function in order to produce cleaner animations. + # Research impact statement This library was originally developed for the machine learning pipeline toolkit [BEAM](https://github.com/epochpic/sdf-xarray#broad-epoch-analysis-modules-beam). The initial release of this package was developed by Peter Hill and has since been maintained and worked upon by Joel Adams. Since it's inception in 2024 several other EPOCH users at the York Plasma Institute have also used the library and consequently developed new features, or been the inspiration for the animation functions, unit conversion, and `input.deck` loading into a Python dictionary. From 63106202d32a5c69ef80812cb2e0d76d6166f0c0 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Mon, 8 Jun 2026 16:35:53 +0100 Subject: [PATCH 03/35] Add YPI to affiliation --- joss/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/joss/paper.md b/joss/paper.md index 65e55dd..90664f2 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -30,7 +30,7 @@ authors: orcid: 0000-0003-4138-4576 affiliation: 1 affiliations: - - name: University of York, United Kingdom + - name: York Plasma Institute, University of York, United Kingdom index: 1 ror: 04m01e293 date: 3 June 2026 From 5618849d7d27553d3be6f5f4cbd589e3a84b9b95 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Tue, 9 Jun 2026 16:41:20 +0100 Subject: [PATCH 04/35] grammar fix --- joss/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/joss/paper.md b/joss/paper.md index 90664f2..10a15df 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -45,7 +45,7 @@ sdf-xarray is a Python package that reads output files from the particle-in-cell EPOCH [@arber:2015], developed at the University of Warwick, is a Fortran-based Particle-In-Cell (PIC) code widely used in laser-plasma physics, primarily within the United Kingdom. The code was first developed in early 2008, prior to the standardisation of many modern output file formats and as a result EPOCH uses the University of Warwicks' custom Self-Describing Format (SDF) binary files. -Creating a new output module for the code to use a modern format such as netCDF [@rew:1989] is cumbersome as the code supports running simulations in 1D, 2D, 3D, or using a hybrid approximation or cylindrical geometry. All of these implementations are separate code repositories that contain diverging commit history making a unified module for all of them difficult. +Creating a new output module for the code to use a modern format such as netCDF [@rew:1989] is cumbersome as the code supports running simulations in 1D, 2D, 3D, or using a hybrid approximation or cylindrical geometry. All of these implementations are separate code repositories that contain diverging commit histories making a unified module for all of them difficult. # State of field From f16a6711d86832d8080632878d507b7ab9916ea6 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Thu, 11 Jun 2026 16:02:50 +0100 Subject: [PATCH 05/35] Remove benchmark section --- joss/paper.md | 5 ----- 1 file changed, 5 deletions(-) diff --git a/joss/paper.md b/joss/paper.md index 10a15df..7d24901 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -120,11 +120,6 @@ This library was originally developed for the machine learning pipeline toolkit This library has impacted the majority of EPOCH users at the University of York, and is used as teaching materials for a course on PIC code usage to undergraduate students. The library was also used in the EPOCH 2025 and 2026 workshops as the primary interfacing tool and has since seen usage across several other research institutions including Strathclyde University and Queens University Belfast. It has also seen usage in private companies such as First Light Fusion and several government entities. -# Benchmark - -Discuss CPython parser from `SDF-C` to Xarray backend? - -sdf_helper vs sdf-xarray time to open file in seconds and RAM usage # AI usage disclosure From cd244ef2f9e40db33ad306dac826b9e9f1fcd070 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Thu, 11 Jun 2026 16:03:10 +0100 Subject: [PATCH 06/35] Add epydeck citation --- joss/paper.bib | 7 +++++++ joss/paper.md | 2 +- 2 files changed, 8 insertions(+), 1 deletion(-) diff --git a/joss/paper.bib b/joss/paper.bib index 593a53e..cc7d517 100644 --- a/joss/paper.bib +++ b/joss/paper.bib @@ -99,4 +99,11 @@ @misc{rew:1989 publisher = {NSF Unidata}, year = {1989}, copyright = {UCAR/Unidata Open Source Software License} +} +@software{hill:2024, + author = {Hill, Peter and Adams, Joel L.}, + month = apr, + title = {{epydeck: EPOCH input file reader/writer}}, + url = {https://github.com/epochpic/epydeck}, + year = {2024} } \ No newline at end of file diff --git a/joss/paper.md b/joss/paper.md index 7d24901..4685066 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -74,7 +74,7 @@ The loading of an SDF file can be split into 3 steps: - Some of the SDF file's grids and variables are not loaded due to them being problematic and not used in practice. - Grid and variable names contain slashes between each section and sometimes spaces; These are replaced with underscores to match the Pythonic snake_case. e.g. `"Derived/Number Density/Electron"` -> `"Derived_Number_Density_Electron"`. - By default particle data is not loaded due to it needing to load $> 10^15$ particles per species leading to much higher RAM requirements. - - The `input.deck` (simulation setup file) is appended to the global attributes. + - The `input.deck` (simulation setup file) is appended to the global attributes via epydeck [@hill:2024]. Loading multiple files at once adds a time dimension and coordinate to the dataset using the `time` attribute from each SDF file and appends each SDF files data to it. At this stage we also check that the SDF files have the same `jobid` in case the user attempts to combine SDF files from two independent simulations. From 180843e6370d200de43655ec52a6f42d6f1a9f3f Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Thu, 11 Jun 2026 16:04:56 +0100 Subject: [PATCH 07/35] Add statement on converting variables --- joss/paper.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/joss/paper.md b/joss/paper.md index 4685066..45c26b7 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -114,6 +114,8 @@ ds = ds.epoch.rescale_coords(1e6, "µm", ["X_Grid_mid"]) This is often used in conjunction with the animation function in order to produce cleaner animations. +As well as converting coordinates, one can also convert variables too by either directly manipulating the underlying NumPy array or using the [Pint](https://github.com/hgrecco/pint) package along with the separate Xarray API [pint-xarray](https://github.com/xarray-contrib/pint-xarray). + # Research impact statement This library was originally developed for the machine learning pipeline toolkit [BEAM](https://github.com/epochpic/sdf-xarray#broad-epoch-analysis-modules-beam). The initial release of this package was developed by Peter Hill and has since been maintained and worked upon by Joel Adams. Since it's inception in 2024 several other EPOCH users at the York Plasma Institute have also used the library and consequently developed new features, or been the inspiration for the animation functions, unit conversion, and `input.deck` loading into a Python dictionary. From 57930807deac085b83f0d85d397133d3c0e18544 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Thu, 11 Jun 2026 16:08:26 +0100 Subject: [PATCH 08/35] Add epydeck doi --- joss/paper.bib | 1 + 1 file changed, 1 insertion(+) diff --git a/joss/paper.bib b/joss/paper.bib index cc7d517..09524d9 100644 --- a/joss/paper.bib +++ b/joss/paper.bib @@ -103,6 +103,7 @@ @misc{rew:1989 @software{hill:2024, author = {Hill, Peter and Adams, Joel L.}, month = apr, + doi = {10.5281/zenodo.15586339}, title = {{epydeck: EPOCH input file reader/writer}}, url = {https://github.com/epochpic/epydeck}, year = {2024} From 548255e9349865774db5a7b6b4a3b277335d8ee9 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Fri, 12 Jun 2026 14:57:38 +0100 Subject: [PATCH 09/35] Add ViSit, matlab, openPMD and dask to bibliography --- joss/paper.bib | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/joss/paper.bib b/joss/paper.bib index 09524d9..f1ecb3c 100644 --- a/joss/paper.bib +++ b/joss/paper.bib @@ -107,4 +107,36 @@ @software{hill:2024 title = {{epydeck: EPOCH input file reader/writer}}, url = {https://github.com/epochpic/epydeck}, year = {2024} +} +@inproceedings{matthew:2015, + author = { Matthew Rocklin }, + title = { Dask: Parallel Computation with Blocked algorithms and Task Scheduling }, + booktitle = { Proceedings of the 14th Python in Science Conference }, + pages = { 130 - 136 }, + year = { 2015 }, + editor = { Kathryn Huff and James Bergstra } +} +@misc{childs:2012, + author = {Childs, Hank and Brugger, Eric and Whitlock, Brad and Meredith, Jeremy and Ahern, Sean and Pugmire, David and Biagas, Kathleen and Miller, Mark C. and Harrison, Cyrus and Weber, Gunther H. and Krishnan, Hari and Fogal, Thomas and Sanderson, Allen and Garth, Christoph and Bethel, E. Wes and Camp, David and Rubel, Oliver and Durant, Marc and Favre, Jean M. and Navratil, Paul}, + doi = {10.1201/b12985}, + title = {{High Performance Visualization--Enabling Extreme-Scale Scientific Insight}}, + url = {https://visit.llnl.gov}, + year = {2012} +} +@software{matlab:2022, + year = {2022}, + author = {The MathWorks Inc.}, + title = {MATLAB version: 9.13.0 (R2022b)}, + publisher = {The MathWorks Inc.}, + address = {Natick, Massachusetts, United States}, + url = {https://www.mathworks.com} +} +@misc{huebl:2015, + author = {Huebl, Axel and Lehe, R{\'e}mi and Vay, Jean-Luc and Grote, David P. and Sbalzarini, Ivo and Kuschel, Stephan and Sagan, David and P{\'e}rez, Fr{\'e}d{\'e}ric and Koller, Fabian and Bussmann, Michael}, + title = {{openPMD: A meta data standard for particle and mesh based data}}, + year = 2015, + publisher = {Zenodo}, + doi = {10.5281/zenodo.591699}, + url = {https://www.openPMD.org}, + howpublished = {https://github.com/openPMD} } \ No newline at end of file From 53b5fff41c41fdb9fe0bd9d258ee1a69633fbfbf Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Fri, 12 Jun 2026 14:57:55 +0100 Subject: [PATCH 10/35] General grammar passover --- joss/paper.md | 46 ++++++++++++++++++++++++---------------------- 1 file changed, 24 insertions(+), 22 deletions(-) diff --git a/joss/paper.md b/joss/paper.md index 45c26b7..6b4460d 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -43,22 +43,25 @@ sdf-xarray is a Python package that reads output files from the particle-in-cell # Statement of need -EPOCH [@arber:2015], developed at the University of Warwick, is a Fortran-based Particle-In-Cell (PIC) code widely used in laser-plasma physics, primarily within the United Kingdom. The code was first developed in early 2008, prior to the standardisation of many modern output file formats and as a result EPOCH uses the University of Warwicks' custom Self-Describing Format (SDF) binary files. +EPOCH [@arber:2015], developed at the University of Warwick, is a Fortran-based Particle-In-Cell (PIC) code widely used in laser-plasma physics, primarily within the United Kingdom. The code was first developed at the University of Warwick in early 2008, prior to the standardisation of many modern output file formats and as a result uses the Universities custom Self-Describing Format (SDF) binary files. -Creating a new output module for the code to use a modern format such as netCDF [@rew:1989] is cumbersome as the code supports running simulations in 1D, 2D, 3D, or using a hybrid approximation or cylindrical geometry. All of these implementations are separate code repositories that contain diverging commit histories making a unified module for all of them difficult. +Creating a new output module for the code to use a modern format such as netCDF [@rew:1989] is cumbersome as the code supports running simulations in 1D, 2D, 3D, using a hybrid approximation or cylindrical geometry. All of these implementations are separate code repositories that contain diverging commit histories which makes developing a unified module difficult. # State of field -Several SDF wrappers have been created over the years including, but not limited to VisIt, Matlab, OpenPMD and a custom Python package called [`sdf_helper`](https://epochpic.github.io/documentation/visualising_output.html). While many of these visualisation software libraries are still very popular today they all come with downsides such as closed-source, paid licenses and age. +Several SDF wrappers for use in visualisation software have been created over the years including, but not limited to VisIt [@childs:2012], Matlab [@matlab:2022], OpenPMD [@huebl:2015] and a custom Python package called [`sdf_helper`](https://epochpic.github.io/documentation/visualising_output.html). While many of these visualisation software libraries are still very popular today they all come with downsides such as closed-source, paid licenses and lack of recent development. -The majority of current physicists are primarily familiar with Python and Matplotlib [@hunter:2007] for performing analysis of simulations. While `sdf_helper` might seem like an enticing choice it only has basic plotting routines, hasn't been actively maintained for several years and has no way to concatenate SDF files over time. Past versions of this package required installation via a Makefile located within the [`SDF-C`](https://github.com/epochpic/SDF_C) library that wasn't compatible with many modern Python workflows, however it has recently been made avaialable on PyPI. By using Xarray [@hoyer:2017] to load SDF files we can take advantage of several features: +The majority of current physicists are primarily familiar with Python and Matplotlib [@hunter:2007] for performing analysis of simulations. While `sdf_helper` might seem like an enticing choice at first it only has basic Matplotlib plotting routines, hasn't been actively maintained for several years and has no ability to concatenate SDF files over time. Past versions of this package required installation via a Makefile located within the [`SDF-C`](https://github.com/epochpic/SDF_C) library that wasn't compatible with many modern Python workflows, however it has recently been made avaialable on PyPI under the name `sdfr`. -- Lazy loading which only loads in pointers to the data instead of the entire dataset, alleviating the RAM requirements for large SDF files. +To address the above issues with `sdf_helper` this library was developed which converts the SDF files into Xarray [@hoyer:2017] datasets. By loading SDF files using this library we can take advantage of several features provided by it: + +- Lazy loading using Dask [@matthew:2015] which only loads in pointers to the data instead of the entire dataset, alleviating the RAM requirements for large SDF files. +- Conversion of dataset arrays to NumPy [@harris:2020] or Pandas [@mckinney:2010]. +- Built-in interactivity with Jupyter notebooks [@granger:2021]. - Built-in plotting functionality with Matplotlib. -- Conversion of datasets to NumPy [@harris:2020] or Pandas [@mckinney:2010]. - Opening multi-file datasets. -Another feature of sdf-xarray is that it has a vast, interactive series of [documentation](https://sdf-xarray.readthedocs.io/en/stable) pages built to be accessible for Physicists whereas `sdf_helper` only contains a basic single [documentation](https://epochpic.github.io/documentation/visualising_output/python_sdf_helper.html) page. +Another feature of sdf-xarray is that it has a vast, interactive (using Jupyter notebooks) series of [documentation](https://sdf-xarray.readthedocs.io/en/stable) pages whereas `sdf_helper` only contains a single [documentation](https://epochpic.github.io/documentation/visualising_output/python_sdf_helper.html) page. # Software design @@ -69,12 +72,12 @@ This packages design can be separated into three key sections; loading, animatin The loading of an SDF file can be split into 3 steps: 1. The `SDF-C` C-library reads the raw binary file. -1. Cython [@behnel:2010] then decodes the `header`, `run_info` and assigns the data into Python `dataclasses`. -1. These `dataclasses` are subsequently converted into a [custom backend](https://docs.xarray.dev/en/latest/internals/how-to-add-new-backend.html) suitable for use with the Xarray library. +1. Cython [@behnel:2010] then decodes the `header`, `run_info` and converts the data into Python `dataclasses`. +1. These `dataclasses` are subsequently parsed into a [custom backend](https://docs.xarray.dev/en/latest/internals/how-to-add-new-backend.html) suitable for use with the Xarray library. - Some of the SDF file's grids and variables are not loaded due to them being problematic and not used in practice. - - Grid and variable names contain slashes between each section and sometimes spaces; These are replaced with underscores to match the Pythonic snake_case. e.g. `"Derived/Number Density/Electron"` -> `"Derived_Number_Density_Electron"`. - - By default particle data is not loaded due to it needing to load $> 10^15$ particles per species leading to much higher RAM requirements. - - The `input.deck` (simulation setup file) is appended to the global attributes via epydeck [@hill:2024]. + - Grid and variable names contain slashes between each section and sometimes spaces; These are replaced with underscores to match the Pythonic snake case. e.g. `"Derived/Number Density/Electron"` -> `"Derived_Number_Density_Electron"`. + - By default particle data is not loaded due to it needing to load several orders of magnitudes of particles per species leading to much higher RAM requirements. + - The `input.deck` (simulation setup file) is appended to the datasets' global attributes via epydeck [@hill:2024]. Loading multiple files at once adds a time dimension and coordinate to the dataset using the `time` attribute from each SDF file and appends each SDF files data to it. At this stage we also check that the SDF files have the same `jobid` in case the user attempts to combine SDF files from two independent simulations. @@ -82,12 +85,12 @@ One of the shortcomings of using Xarray is that it requires that all the data is ## Animations -Building animations of systems evolving over time (or some other coordinate) has always been helpful in providing insight to both the user and for use in presentations. While Matplotlib supports building animations using the `FuncAnimation()` function, it requires a complicated setup in order to work with Xarray. As a result, a custom function that builds on top of Matplotlib's implementation and provides a simple user interface was developed. An example of an animation of a plasmas number density evolving over time is as follows: +Building animations of systems evolving over time (or some other coordinate) has always been helpful in providing insight to both the user and for use in presentations. While Matplotlib allows users to build animations, it can require quite a complicated setup in order to work with Xarray. As a result, sdf-xarray contains a custom function that builds on top of Matplotlib's implementation and provides a simple user interface. An example animation of a dataset variable evolving over time is as follows: ```python import sdf_xarray as sdfxr -ds = sdfxr.open_dataset("path/to/dataset") +ds = sdfxr.open_mfdataset("path/to/dataset/*.sdf") anim = ds["Derived_Number_Density"].epoch.animate() anim.show() # Visualisation directly in a Jupyter notebook anim.save("number_density.mp4", fps=10) # Or save the animation @@ -95,15 +98,15 @@ anim.save("number_density.mp4", fps=10) # Or save the animation When creating animations of 2D simulation data a colorbar is required so to avoid it jumping around between frames, its min and max values are calculated at the start so that the final animation includes a fixed colorbar. -In some PIC simulations, such as Laser Wakefield Acceleration, the simulations are focused on how lasers propagates through plasmas in small local regions for some physical distance. Simulating 100s of microns of plasma is expensive so users instead create a moving window that follows the laser as it propagates through a plasma. This behaviour is supported in sdf-xarray animations, so if a user loads a dataset where there are `NaN`s in the data it interprets it as a moving window and changes the corresponding axes throughout the animation. +EPOCH allows users to create simulations in which axes shift throughout the simulation (i.e. to track a lasers propagation through a long block of plasma) called moving windows as simulating the full picture is computationally expensive. This behaviour is supported in sdf-xarray animations, so if a user loads a dataset where there are `NaN`s in the data it interprets it as a moving window and changes the corresponding axes throughout the animation. -On top of building single variable animations, users can utilise the `animate_multiple()` function to overlay multiple variables (i.e. 1D animation of electron density vs ion density over time). +On top of building single variable animations, users can utilise the `animate_multiple()` function to overlay multiple variables (i.e. 1D animation of electron density vs ion density over time). Further examples and explanation of animations can be seen in the [documentation](https://sdf-xarray.readthedocs.io/en/stable/animation.html). ## Rescaling datasets -EPOCH expects users to be simulating plasmas with a physical size of $\approx 10^{-6}$ (microns) metres and the simulated time of $\approx 10^{-15}$ (femto) seconds. As a result of this often being the case a function for rescaling the physical and time dimensions was developed. An example of rescaling both of these dimensions is as follows: +Most EPOCH users tend to simulate plasma with a physical size on the order of $\sim 10^{-6}$ (microns) metres with a simulated time on the order of $\sim 10^{-15}$ (femto) seconds. As a result of this, a custom function for rescaling the physical size and time dimensions was developed. An example of rescaling both of these dimensions is as follows: ```python # Convert the time to femtoseconds @@ -112,16 +115,15 @@ ds = ds.epoch.rescale_coords(1e15, "fs", "time") ds = ds.epoch.rescale_coords(1e6, "µm", ["X_Grid_mid"]) ``` -This is often used in conjunction with the animation function in order to produce cleaner animations. +This is often used in conjunction with the animation function in order to produce visually cleaner animations. -As well as converting coordinates, one can also convert variables too by either directly manipulating the underlying NumPy array or using the [Pint](https://github.com/hgrecco/pint) package along with the separate Xarray API [pint-xarray](https://github.com/xarray-contrib/pint-xarray). +Converting variables can also be done by either directly manipulating the underlying NumPy array or using the [Pint](https://github.com/hgrecco/pint) package along with the Xarray API [pint-xarray](https://github.com/xarray-contrib/pint-xarray). # Research impact statement -This library was originally developed for the machine learning pipeline toolkit [BEAM](https://github.com/epochpic/sdf-xarray#broad-epoch-analysis-modules-beam). The initial release of this package was developed by Peter Hill and has since been maintained and worked upon by Joel Adams. Since it's inception in 2024 several other EPOCH users at the York Plasma Institute have also used the library and consequently developed new features, or been the inspiration for the animation functions, unit conversion, and `input.deck` loading into a Python dictionary. - -This library has impacted the majority of EPOCH users at the University of York, and is used as teaching materials for a course on PIC code usage to undergraduate students. The library was also used in the EPOCH 2025 and 2026 workshops as the primary interfacing tool and has since seen usage across several other research institutions including Strathclyde University and Queens University Belfast. It has also seen usage in private companies such as First Light Fusion and several government entities. +This library was originally developed for the machine learning pipeline toolkit [BEAM](https://github.com/epochpic/sdf-xarray#broad-epoch-analysis-modules-beam). The initial release of this package was developed by Peter Hill and has since been maintained and iterated upon by Joel Adams and several others. Since it's inception in 2024, many EPOCH users at the York Plasma Institute have adopted the library for their research and consequently developed new features. +On top of it's adoption by PhD Students and academics at the University of York, it is also being used in teaching materials for a course on PIC codes delivered to undergraduate students. The library was also used as the primary interfacing tool in the EPOCH 2025 and 2026 workshops. It has also seen use across several other research institutions including Strathclyde University, Queens University Belfast, First Light Fusion and a few government entities. # AI usage disclosure From e5a97bc892cf8d9f5122a80d9fabfa8ce92b510a Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Fri, 12 Jun 2026 15:24:50 +0100 Subject: [PATCH 11/35] Update summary --- joss/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/joss/paper.md b/joss/paper.md index 6b4460d..b7b2049 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -39,7 +39,7 @@ bibliography: paper.bib # Summary -sdf-xarray is a Python package that reads output files from the particle-in-cell code EPOCH into structured N-D labelled datasets provided by Xarray. Once loaded, these datasets can be interactively explored, animations can be generated, and variables can be converted between units. +EPOCH is a physics code that outputs data in a custom binary format called SDF. sdf-xarray is a Python package which reads these files and parses them it into structured N-D labelled datasets provided by Xarray. These datasets can be interactively explored, animations can be generated, and variables can be converted between units. # Statement of need From 4c7482c085ac0e26654a7d77b8d2b1751021c1cc Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Fri, 12 Jun 2026 15:57:56 +0100 Subject: [PATCH 12/35] ignore joss branch in build workflow --- .github/workflows/build_publish.yml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/.github/workflows/build_publish.yml b/.github/workflows/build_publish.yml index 56e9930..2c2a7f8 100644 --- a/.github/workflows/build_publish.yml +++ b/.github/workflows/build_publish.yml @@ -1,6 +1,8 @@ name: Build/publish package -on: push +on: + push: + branches-ignore: [joss] jobs: build_wheels: From ff7fbe0cf71e23aca78bacb1914ead472d4390e8 Mon Sep 17 00:00:00 2001 From: Joel Adams <57064123+JoelLucaAdams@users.noreply.github.com> Date: Fri, 12 Jun 2026 16:24:50 +0100 Subject: [PATCH 13/35] Add Liam Pattinson to authors Co-authored-by: Liam Pattinson --- joss/paper.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/joss/paper.md b/joss/paper.md index b7b2049..a7f6a58 100644 --- a/joss/paper.md +++ b/joss/paper.md @@ -17,6 +17,9 @@ authors: orcid: 0000-0003-3092-1858 equal-contrib: true affiliation: 1 + - name: Liam Pattinson + orcid: 0000-0001-8604-6904 + affiliation: 1 - name: Shaun Doherty orcid: 0009-0005-0693-030X affiliation: 1 From ba0388a76b6ef38d9216b7a38a03341bbdbe0374 Mon Sep 17 00:00:00 2001 From: Joel Adams Date: Mon, 15 Jun 2026 16:22:39 +0100 Subject: [PATCH 14/35] Add feedback from Shaun Doherty Co-authored-by: ShaunD137 --- joss/.gitignore | 5 ++ joss/Electric_Field_Ey.gif | Bin 0 -> 6470147 bytes joss/Electric_Field_Ey.png | Bin 0 -> 200973 bytes joss/Electric_Field_Ey_frames.png | Bin 0 -> 537116 bytes joss/README.md | 25 +++++++++ joss/generate_figures.py | 38 +++++++++++++ joss/input.deck | 61 +++++++++++++++++++++ joss/paper.md | 88 ++++++++++++++++++------------ 8 files changed, 182 insertions(+), 35 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